Navigation

HEAS Data Platform · Materials Science Database

LaPm2As3

Alexandria ALEX

Alex-ID: agm005653655 · Space group: Immm (#71)

Basic Information

Formula
LaPm2As3
Alex-ID
agm005653655
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.93
ų
Cell a
4.2871
Å
Cell b
6.0579
Å
Cell c
7.4217
Å
α angle
114.09
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2As3
La
1.00 · 16.7%
Pm
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.5390
eV/atom
Corrected total energy
-37.6110
eV
Raw total energy
-37.6110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
0.6467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PmAs LaAs

Computed at

2023-08-07 04:36:05.394880

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653655).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005653655
data_agm005653655
_cell_length_a     4.28715
_cell_length_b     6.05794
_cell_length_c     7.42166
_cell_angle_alpha  114.08714
_cell_angle_beta   106.78771
_cell_angle_gamma  90.00000
_cell_volume       166.92782
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.66639 0.16639 0.33279 1.00000
  Pm2 Pm 0.33361 0.83361 0.66721 1.00000
  As1 As 0.33008 0.33008 0.66016 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66992 0.66992 0.33984 1.00000
Get direct link